2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H12IN3O3S — CID 66373706

IUPAC2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)Nc1cccc(I)c1
InChIInChI=1S/C13H12IN3O3S/c14-8-2-1-3-9(6-8)16-13(20)15-5-4-11-17-10(7-21-11)12(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H2,15,16,20)
InChIKeyCNODXQXOYMUZCT-UHFFFAOYSA-N
MW417.23 g/mol
LogP2.81
Rot. Bonds5

About 2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373706) has the molecular formula C13H12IN3O3S and a molecular weight of 417.23 g/mol. Its IUPAC name is 2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373706
Molecular FormulaC13H12IN3O3S
Molecular Weight417.23 g/mol
Exact Mass416.96
IUPAC Name2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)Nc1cccc(I)c1
InChIInChI=1S/C13H12IN3O3S/c14-8-2-1-3-9(6-8)16-13(20)15-5-4-11-17-10(7-21-11)12(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H2,15,16,20)
InChIKeyCNODXQXOYMUZCT-UHFFFAOYSA-N
XLogP2.81
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379765
2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374282
2-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372558
N-benzyl-2-[2-(phenylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 129052685
2-[[(3-fluorophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381067
1-(3-iodophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 3732089
1-phenyl-3-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]urea
CID 110317790
1-(3-chlorophenyl)-3-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]urea
CID 110317792
1-(3-chlorophenyl)-3-[2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]ethyl]urea
CID 110393569
2-[2-[(2-fluoro-6-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 107013694
2-[2-[(1-methylpyrazol-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374301
1-(3-chlorophenyl)-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea
CID 110446875

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373706) is 2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is O=C(NCCc1nc(C(=O)O)cs1)Nc1cccc(I)c1.
What is the InChIKey of 2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CNODXQXOYMUZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O3S/c14-8-2-1-3-9(6-8)16-13(20)15-5-4-11-17-10(7-21-11)12(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 417.23 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).